Iron(III) acetylacetonate

Introduction

CAS No. :	14024-18-1	MDL No. :	MFCD00000020
Formula :	C15H21FeO6	Boiling Point :	No data available
Linear Structure Formula :	(CH3C(O)CHC(O)CH3)3Fe	InChI Key :	-
M.W :	353.17	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.4
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	76.51
TPSA :	120.39 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.27
Log Po/w (WLOGP) :	2.73
Log Po/w (MLOGP) :	-0.7
Log Po/w (SILICOS-IT) :	0.19
Consensus Log Po/w :	0.9

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.26
Solubility :	0.193 mg/ml ; 0.000547 mol/l
Class :	Soluble
Log S (Ali) :	-4.43
Solubility :	0.013 mg/ml ; 0.0000367 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-0.04
Solubility :	323.0 mg/ml ; 0.914 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.99

Signal Word:	Warning	Class:
Precautionary Statements:	P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330	UN#:
Hazard Statements:	H302-H315-H319	Packing Group:
GHS Pictogram:

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